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- Title
Modelling heat conduction in polycrystalline hexagonal boron-nitride films.
- Authors
Mortazavi, Bohayra; Pereira, Luiz Felipe C.; Jiang, Jin-Wu; Rabczuk, Timon
- Abstract
We conducted extensive molecular dynamics simulations to investigate the thermal conductivity of polycrystalline hexagonal boron-nitride (h-BN) films. To this aim, we constructed large atomistic models of polycrystalline h-BN sheets with random and uniform grain configuration. By performing equilibrium molecular dynamics (EMD) simulations, we investigated the influence of the average grain size on the thermal conductivity of polycrystalline h-BN films at various temperatures. Using the EMD results, we constructed finite element models of polycrystalline h-BN sheets to probe the thermal conductivity of samples with larger grain sizes. Our multiscale investigations not only provide a general viewpoint regarding the heat conduction in h-BN films but also propose that polycrystalline h-BN sheets present high thermal conductivity comparable to monocrystalline sheets.
- Subjects
MOLECULAR dynamics; THERMAL conductivity; POLYCRYSTALLINE semiconductors; BORON; NITRIDES
- Publication
Scientific Reports, 2015, p13228
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/srep13228